Deep Learning Structural Ensembles as Proxies for Protein Flexibility (opens in new tab)

Protein dynamics are essential to biological function, yet understanding whether deep learning models contain information about these dynamics remains an open question. In this study, we quantitatively investigate the capacity of deep learning structure generation methods to predict protein flexibilities by directly comparing residue-level mean squared fluctuation (MSF) profiles derived from structural ensembles with experimental or simulation-informed flexibility profiles. We assembled four ...